VAPOR PRESSURES OF THE ISOTOPIC WATERS AND ICES.
VAPOR PRESSURES OF THE ISOTOPIC WATERS AND ICES.
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DOI：
10.1021/j100850a028
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发表时间：
1968
期刊：
影响因子：
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通讯作者：
W. Hook
中科院分区：
文献类型：
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作者：
W. Hook
对凝聚态系统中同位素效应理论的详细应用，对 230 至 400 K 之间液态和固态水的各种 D、T、017 和 018 蒸气压同位素效应 (VPIE) 进行了研究。开发了液体和固体的力场，该力场定量关联了该温度范围内 18 种不同水同位素异构体的 VPIE。计算结果和观测结果（如果有）之间的一致性总体精度非常好。指出了计算的一些局限性。最后，讨论了 H20、HDO 和 D20 解决方案中的非理想性。
A detailed application of the theory ofisotope effects in condensed systems is made to the various D, T, 017, and 018 vapor pressure isotope effects (VPIE) for liquid and solid water between 230 and 400 K. Force fields for the liquid and solid are developed which quantitatively correlate the VPIE’s for the 18 different isotopic isomers of water over this temperature range. The general precision of the agreement between calcu-lated and observed results (where available) is excellent. Some limitations on the calculation are pointed out. Finally, nonideality in H20, HDO, and D20 solutions is discussed.